4-hydroxy-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 433376
• 分子式: C17H14N8O3
• 平均质量: 378.34486
• 单一同位素质量: 378.11888635
• SMILES: n1c(onc1CNC(=O)c1c(nc(nc1)Cn1ncnc1)O)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1ncnc1)NCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C17H14N8O3/c26-15(12-6-19-14(22-16(12)27)8-25-10-18-9-21-25)20-7-13-23-17(28-24-13)11-4-2-1-3-5-11/h1-6,9-10H,7-8H2,(H,20,26)(H,19,22,27)
• InChIKey: QORJZQPOPOTMKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.760178
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.9087074
• LogD (pH = 7.4): 1.9087367
• Log P: 1.908923
• 摩尔折射率: 121.0336 cm^3
• 极化性: 36.20715 Å^3
• 极化表面积: 144.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.27
• 极化表面积: 144.74 Å^2
• 可自由旋转的化学键: 6